HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 5.210 | 3.871 | 11.474 | 90.00 | 111.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.157 | 3.859 | 11.317 | 90.00 | 109.86 | 90.00 | -150.656 eV | 0.59% | Download CIF |
| MACE-OFF | P21/c (14) | 5.351 | 3.781 | 11.687 | 90.00 | 114.42 | 90.00 | -26630.126 kJ/mol | 1.42% | Download CIF |
| UMA | P21/c (14) | 5.137 | 3.871 | 11.324 | 90.00 | 111.24 | 90.00 | -150.810 eV | 0.47% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.233 | 3.787 | 11.378 | 90.00 | 110.71 | 90.00 | -150.647 eV | 0.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.479 | 3.650 | 11.759 | 90.00 | 116.16 | 90.00 | -26630.123 kJ/mol | 2.66% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 5.170 | 3.839 | 11.357 | 90.00 | 111.58 | 90.00 | -150.806 eV | 0.45% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.